3-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid

C26H23F4N7O3 — CID 146646648

About 3-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid

3-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid (PubChem CID 146646648) has the molecular formula C26H23F4N7O3 and a molecular weight of 557.51 g/mol. Its IUPAC name is 3-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid
• PubChem CID: 146646648
• Molecular Formula: C26H23F4N7O3
• Molecular Weight: 557.51 g/mol
• Exact Mass: 557.18
• IUPAC Name: 3-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid
• SMILES: CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OCC(C)(C)C(=O)O)nc3)c(-n3ccc(C(F)(F)F)n3)c12
• InChI: InChI=1S/C26H23F4N7O3/c1-4-31-17-8-14(27)7-15-19-21(37-6-5-18(36-37)26(28,29)30)16(11-32-22(19)35-20(15)17)13-9-33-24(34-10-13)40-12-25(2,3)23(38)39/h5-11,31H,4,12H2,1-3H3,(H,32,35)(H,38,39)
• InChIKey: KAPAQIUVYZBYAT-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 130.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid (CID 146646648) is 3-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OCC(C)(C)C(=O)O)nc3)c(-n3ccc(C(F)(F)F)n3)c12.

What is the InChIKey of 3-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid?

The InChIKey is KAPAQIUVYZBYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N7O3/c1-4-31-17-8-14(27)7-15-19-21(37-6-5-18(36-37)26(28,29)30)16(11-32-22(19)35-20(15)17)13-9-33-24(34-10-13)40-12-25(2,3)23(38)39/h5-11,31H,4,12H2,1-3H3,(H,32,35)(H,38,39).

What are the key properties of 3-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid?

3-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 557.51 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146646648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).